2-[3-[[6,6-Dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenyl]-3-methylbutan-2-ol

HCID 91099522

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)C(C)(O)c1cccc(CN(C)CC=CC#CC(C)(C)C)c1
InChIKey: ZEBXIRMDYZTUDV-UHFFFAOYSA-N
Molecular formula: C22H33NO
Average molar mass: 327.5 g/mol
Monoisotopic mass: 327.25621468

Names & identifiers

Preferred name: 2-[3-[[6,6-Dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenyl]-3-methylbutan-2-ol
IUPAC: 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenyl]-3-methylbutan-2-ol

Names & synonyms

SCHEMBL6914176

Database identifiers

PubChem CID: 91099522

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 473

Related reactions

2 records

New reaction record

HRID 184496 reaction equation

HRID 184496As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 941562 reaction equation

HRID 941562As productValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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2-[3-[[6,6-Dimethylhept-2-en-4-ynyl(methyl)amino]methyl]phenyl]-3-methylbutan-2-ol (HCID 91099522)｜Huagongshe